Record Information
Version1.0
Creation Date2009-05-25 17:28:29 UTC
Update Date2026-04-02 22:59:35 UTC
Accession NumberCHEM000696
Identification
Common NamePotassium cyanate
ClassSmall Molecule
DescriptionPotassium cyanate is a chemical compound of poyassium and cyanide. It is used mainly to produce herbicides. (3)
Contaminant Sources
  • HPV EPA Chemicals
  • T3DB toxins
Contaminant Type
  • Cyanide Compound
  • Inorganic Compound
  • Nitrile
  • Organic Compound
  • Pesticide
  • Pollutant
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
Cyanic acid, potassium saltChEBI
KaliumcyanatChEBI
KaliumzyanatChEBI
KOCNChEBI
Cyanate, potassium saltGenerator
Potassium cyanic acidGenerator
KNCOMeSH
Potassium cyanate, 13C-labeledMeSH
Potassium cyanate, 15N-labeledMeSH
Potassium cyanate, 13C,15N-labeledMeSH
Potassium cyanate, 18O-labeledMeSH
KCNOMeSH
Potassium isocyanateMeSH
Chemical FormulaCKNO
Average Molecular Mass81.115 g/mol
Monoisotopic Mass80.962 g/mol
CAS Registry Number590-28-3
IUPAC Namepotassium cyanate
Traditional Namepotassium cyanate
SMILES[K]OC#N
InChI IdentifierInChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1
InChI KeyGKKCIDNWFBPDBW-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as metal cyanates. Metal cyanates are compounds containing a metal atom and a cyanate. The metal cyanate group can be in neutral or ionic form (involving a cationic metal and the anionic cyanate).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassCyanates
Direct ParentMetal cyanates
Alternative Parents
Substituents
  • Metal cyanate
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic potassium salt
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
Applications
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point315°C
Boiling PointNot Available
Solubility630 mg/mL at 10°C [GUNTHER,FA et al. (1968)]
Predicted Properties
PropertyValueSource
Water Solubility55.8 g/LALOGPS
logP0.12ALOGPS
logP0.36ChemAxon
logS-0.16ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area33.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.01 m³·mol⁻¹ChemAxon
Polarizability4.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-d1164d6b88710b1d3b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-0f75915b76f9b23c128eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-9000000000-0945731cc815427eb3f5Spectrum
Toxicity Profile
Route of ExposureInhalation (1) ; oral (1) ; dermal (1)
Mechanism of ToxicityOrganic nitriles decompose into cyanide ions both in vivo and in vitro. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (2)
MetabolismOrganic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (1)
Toxicity ValuesLD50: 320 mg/kg (Intraperitoneal, Mouse) (4) LD50: 841 mg/kg (Oral, Mouse) (4)
Lethal Dose200 to 300 milligrams for an adult human (cyanide salts). (5)
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesPotassium cyanate is used mainly to produce herbicides. (3)
Minimum Risk LevelNot Available
Health EffectsExposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (1, 2)
SymptomsCyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (1, 2)
TreatmentAntidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered. (2)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPotassium cyanate
Chemspider IDNot Available
ChEBI ID38904
PubChem Compound ID11538
Kegg Compound IDC19067
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available